ISDA: 3MYQ

Deposition Date 2010-05-11

Release Date 2011-02-02

Last Version Date 2023-09-06

Entry Detail

PDB ID:

3MYQ

Keywords:

LYASE

Title:

Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide

Biological Source:

Source Organism(s):

Homo sapiens (Taxon ID: 9606)

Expression System(s):

Escherichia coli

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

1.35 Å

R-Value Free:

0.18

R-Value Work:

0.13

R-Value Observed:

0.14

Space Group:

P 1 21 1

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Macromolecular Entities

Structures with similar UniProt ID

Structural Superimposition Protein Blast

Polymer Type:polypeptide(L)
Molecule:Carbonic anhydrase 2
Gene (Uniprot):CA2
Chain IDs:A
Chain Length:260
Number of Molecules:1
Biological Source:Homo sapiens

UniProt ID:P00918 Pfam ID:PF00194 EC:4.2.1.1

Ligand Molecules

DMS

E27

MES

Primary Citation

Indapamide-like benzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, and XIII.

Baranauskiene, L, Golovenko, D, Manakova, E, Grazulis, S, Tumkevicius, S, Matulis, D.Show

Bioorg. Med. Chem. 18 7357 7364 (2010)

PMID: 20926301 DOI: 10.1016/j.bmc.2010.09.016

Abstact

A series of novel 2-chloro-5-[(1-benzimidazolyl- and 2-benzimidazolylsulfanyl)acetyl]benzene-sulfonamides were designed and synthesized. Their binding to recombinant human carbonic anhydrase (hCA) isozymes I, II, VII, and XIII was determined by isothermal titration calorimetry and thermal shift assay. The designed S-alkylated benzimidazole derivatives exhibited stronger binding than the indapamide-like N-alkylated benzimidazoles, with the K(d) reaching about 50-100 nM with drug-targeted hCAs VII and XIII. The cocrystal structures of selected compounds with hCA II were determined by X-ray crystallography, and structural features of the binding event were revealed.

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Primary Citation of related structures

Abstact

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